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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.
Term:sinigrin(1-)
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Accession:CHEBI:9162 term browser browse the term
Definition:An alkenylglucosinolate that is the conjugate base of sinigrin.
Synonyms:exact_synonym: 1-S-[(1Z)-N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose
 related_synonym: 1-S-[N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose;   Formula=C10H16NO9S2;   InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6-/t5-,7-,8+,9-,10+/m1/s1;   InChIKey=PHZOWSSBXJXFOR-GLVDENFASA-M;   SMILES=[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CC=C;   Sinigrin;   allylglucosinolate;   sinigrin anion
 xref: Beilstein:1407048;   CAS:3952-98-5;   KEGG:C08427;   Reaxys:1407048
 cyclic_relationship: is_conjugate_base_of CHEBI:79317


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Term Annotations click to browse term
  CHEBI ontology 26490
    role 26267
      biological role 26246
        biochemical role 25499
          metabolite 25385
            eukaryotic metabolite 24902
              plant metabolite 21084
                glucosinolate 5
                  (Z)-glucosinolate(1-) 5
                    sinigrin(1-) 0
                      (Z)-N-(sulfonatooxy)prop-2-enimidothioate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 26490
    subatomic particle 26466
      composite particle 26466
        hadron 26411
          baryon 26411
            nucleon 26466
              atomic nucleus 26411
                atom 26466
                  main group element atom 26201
                    p-block element atom 26201
                      chalcogen 25120
                        oxygen atom 24927
                          oxygen molecular entity 24927
                            oxide 13808
                              oxoanion 10873
                                chalcogen oxoanion 725
                                  sulfur oxoanion 723
                                    glycosinolate 5
                                      glucosinolate 5
                                        (Z)-glucosinolate(1-) 5
                                          sinigrin(1-) 0
                                            (Z)-N-(sulfonatooxy)prop-2-enimidothioate 0
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